element(s): ['Al', 'H'] AFLOW prototype label: AB3_oC48_63_ad_cfgh Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4616', '1.6953386', '1.0060976', '0.051318834', '0.71556475', '0.56448639', '0.29992095', '0.20798316', '0.69310352', '0.60116324', '0.94070871'] model name: Sim_LAMMPS_BOP_ZhouWardFoster_2018_AlCuH__SM_834012669168_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'H', 'H', 'H', 'H'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0. ] [0. 0.05131883 0.25 ] [0. 0.71556475 0.56448639] [0.29992095 0.20798316 0.25 ] [0.19310352 0.10116324 0.94070871]] spacegroup = 63 cell = [[6.4616, 0, 0], [0, 10.9546, 0], [0, 0, 6.501]] ========================================= Step Time Energy fmax BFGS: 0 12:28:07 -93.412569 1.620226 BFGS: 1 12:28:08 -93.773827 1.578947 BFGS: 2 12:28:08 -94.468280 1.493852 BFGS: 3 12:28:09 -95.066475 1.412558 BFGS: 4 12:28:09 -95.581447 1.334866 BFGS: 5 12:28:10 -96.023908 1.260628 BFGS: 6 12:28:10 -96.402797 1.189839 BFGS: 7 12:28:11 -96.725764 1.122512 BFGS: 8 12:28:11 -96.999564 1.058745 BFGS: 9 12:28:12 -97.230382 0.998685 BFGS: 10 12:28:12 -97.424089 0.942499 BFGS: 11 12:28:13 -97.586415 0.890446 BFGS: 12 12:28:13 -97.721425 0.842754 BFGS: 13 12:28:14 -97.833921 0.801195 BFGS: 14 12:28:14 -97.930958 0.765749 BFGS: 15 12:28:15 -98.018944 0.736869 BFGS: 16 12:28:15 -98.103703 0.714591 BFGS: 17 12:28:16 -98.189182 0.699777 BFGS: 18 12:28:17 -98.278749 0.690465 BFGS: 19 12:28:17 -98.373134 0.685628 BFGS: 20 12:28:17 -98.472042 0.684213 BFGS: 21 12:28:18 -98.574725 0.685337 BFGS: 22 12:28:18 -98.680226 0.688267 BFGS: 23 12:28:19 -98.787543 0.692397 BFGS: 24 12:28:19 -98.895683 0.697249 BFGS: 25 12:28:19 -99.003728 0.702423 BFGS: 26 12:28:20 -99.110879 0.707615 BFGS: 27 12:28:20 -99.216471 0.712567 BFGS: 28 12:28:21 -99.320000 0.717122 BFGS: 29 12:28:21 -99.421117 0.721161 BFGS: 30 12:28:21 -99.519598 0.724608 BFGS: 31 12:28:22 -99.615343 0.727416 BFGS: 32 12:28:22 -99.708340 0.729571 BFGS: 33 12:28:23 -99.798645 0.731072 BFGS: 34 12:28:23 -99.886366 0.731934 BFGS: 35 12:28:24 -99.971634 0.732180 BFGS: 36 12:28:24 -100.054608 0.731838 BFGS: 37 12:28:24 -100.135453 0.730934 BFGS: 38 12:28:25 -100.214346 0.729510 BFGS: 39 12:28:25 -100.291456 0.727600 BFGS: 40 12:28:26 -100.366949 0.725230 BFGS: 41 12:28:26 -100.440990 0.722448 BFGS: 42 12:28:27 -100.513733 0.719290 BFGS: 43 12:28:27 -100.585323 0.715790 BFGS: 44 12:28:28 -100.655900 0.711971 BFGS: 45 12:28:28 -100.725595 0.707853 BFGS: 46 12:28:28 -100.794533 0.703479 BFGS: 47 12:28:29 -100.862822 0.698891 BFGS: 48 12:28:29 -100.930567 0.694089 BFGS: 49 12:28:30 -100.997883 0.689083 BFGS: 50 12:28:30 -101.064479 0.683922 BFGS: 51 12:28:31 -101.129998 0.678058 BFGS: 52 12:28:31 -101.195622 0.672200 BFGS: 53 12:28:32 -101.261263 0.666351 BFGS: 54 12:28:32 -101.323797 0.659917 BFGS: 55 12:28:33 -101.387137 0.653615 BFGS: 56 12:28:33 -101.451215 0.647429 BFGS: 57 12:28:34 -101.515972 0.641354 BFGS: 58 12:28:34 -101.581350 0.635341 BFGS: 59 12:28:35 -101.647307 0.629382 BFGS: 60 12:28:35 -101.713799 0.623454 BFGS: 61 12:28:36 -101.780790 0.617542 BFGS: 62 12:28:36 -101.848249 0.611656 BFGS: 63 12:28:37 -101.916144 0.605769 BFGS: 64 12:28:37 -101.984452 0.599877 BFGS: 65 12:28:37 -102.053147 0.593963 BFGS: 66 12:28:38 -102.122211 0.588030 BFGS: 67 12:28:38 -102.191623 0.582079 BFGS: 68 12:28:39 -102.261364 0.576107 BFGS: 69 12:28:39 -102.331415 0.570098 BFGS: 70 12:28:40 -102.401762 0.564054 BFGS: 71 12:28:40 -102.472388 0.557963 BFGS: 72 12:28:41 -102.543281 0.551835 BFGS: 73 12:28:41 -102.614425 0.545675 BFGS: 74 12:28:41 -102.685808 0.539464 BFGS: 75 12:28:42 -102.757414 0.533195 BFGS: 76 12:28:42 -102.829230 0.526885 BFGS: 77 12:28:43 -102.901243 0.520522 BFGS: 78 12:28:43 -102.973439 0.514122 BFGS: 79 12:28:44 -103.045802 0.507668 BFGS: 80 12:28:44 -103.118319 0.511672 BFGS: 81 12:28:45 -103.190976 0.517454 BFGS: 82 12:28:45 -103.263760 0.523034 BFGS: 83 12:28:46 -103.336657 0.528413 BFGS: 84 12:28:46 -103.409649 0.533591 BFGS: 85 12:28:47 -103.482725 0.538568 BFGS: 86 12:28:47 -103.555868 0.543344 BFGS: 87 12:28:47 -103.629065 0.547919 BFGS: 88 12:28:48 -103.702299 0.552291 BFGS: 89 12:28:48 -103.775554 0.556460 BFGS: 90 12:28:49 -103.848816 0.560428 BFGS: 91 12:28:49 -103.922067 0.564189 BFGS: 92 12:28:50 -103.995293 0.567745 BFGS: 93 12:28:50 -104.068476 0.571093 BFGS: 94 12:28:51 -104.141600 0.574233 BFGS: 95 12:28:51 -104.214649 0.577163 BFGS: 96 12:28:52 -104.287601 0.579881 BFGS: 97 12:28:52 -104.360444 0.582384 BFGS: 98 12:28:53 -104.433157 0.584672 BFGS: 99 12:28:53 -104.505720 0.586738 BFGS: 100 12:28:54 -104.578118 0.588583 BFGS: 101 12:28:54 -104.650330 0.590204 BFGS: 102 12:28:55 -104.722339 0.591597 BFGS: 103 12:28:55 -104.794124 0.592758 BFGS: 104 12:28:55 -104.865665 0.593687 BFGS: 105 12:28:56 -104.936942 0.594372 BFGS: 106 12:28:56 -105.007938 0.594818 BFGS: 107 12:28:57 -105.078634 0.595019 BFGS: 108 12:28:57 -105.149005 0.594963 BFGS: 109 12:28:58 -105.219035 0.594653 BFGS: 110 12:28:58 -105.288700 0.594081 BFGS: 111 12:28:59 -105.357979 0.593243 BFGS: 112 12:28:59 -105.426850 0.592130 BFGS: 113 12:29:00 -105.495291 0.590736 BFGS: 114 12:29:00 -105.563279 0.589056 BFGS: 115 12:29:01 -105.630791 0.587081 BFGS: 116 12:29:01 -105.697802 0.584805 BFGS: 117 12:29:02 -105.764288 0.582217 BFGS: 118 12:29:02 -105.830226 0.579309 BFGS: 119 12:29:03 -105.895588 0.576074 BFGS: 120 12:29:03 -105.960349 0.572498 BFGS: 121 12:29:04 -106.024483 0.568570 BFGS: 122 12:29:04 -106.087961 0.564284 BFGS: 123 12:29:05 -106.150754 0.559621 BFGS: 124 12:29:05 -106.212829 0.554569 BFGS: 125 12:29:06 -106.274158 0.549118 BFGS: 126 12:29:06 -106.334706 0.543244 BFGS: 127 12:29:07 -106.394441 0.536941 BFGS: 128 12:29:07 -106.453325 0.530179 BFGS: 129 12:29:08 -106.511322 0.522953 BFGS: 130 12:29:08 -106.568390 0.515227 BFGS: 131 12:29:09 -106.624489 0.506992 BFGS: 132 12:29:09 -106.679572 0.498214 BFGS: 133 12:29:10 -106.733595 0.488874 BFGS: 134 12:29:10 -106.786506 0.478938 BFGS: 135 12:29:11 -106.838252 0.468378 BFGS: 136 12:29:11 -106.888776 0.457160 BFGS: 137 12:29:11 -106.938017 0.445247 BFGS: 138 12:29:12 -106.985911 0.432601 BFGS: 139 12:29:13 -107.032385 0.419173 BFGS: 140 12:29:13 -107.077365 0.404916 BFGS: 141 12:29:14 -107.120767 0.389777 BFGS: 142 12:29:14 -107.162502 0.373691 BFGS: 143 12:29:15 -107.202472 0.356593 BFGS: 144 12:29:15 -107.240570 0.338400 BFGS: 145 12:29:16 -107.276675 0.319021 BFGS: 146 12:29:16 -107.310657 0.298338 BFGS: 147 12:29:17 -107.342368 0.276242 BFGS: 148 12:29:17 -107.371312 0.252832 BFGS: 149 12:29:18 -107.397329 0.228050 BFGS: 150 12:29:18 -107.420276 0.201775 BFGS: 151 12:29:19 -107.439999 0.173887 BFGS: 152 12:29:19 -107.456335 0.175806 BFGS: 153 12:29:20 -107.469115 0.188240 BFGS: 154 12:29:20 -107.478192 0.200315 BFGS: 155 12:29:21 -107.483655 0.211481 BFGS: 156 12:29:21 -107.486320 0.211273 BFGS: 157 12:29:22 -107.495370 0.202207 BFGS: 158 12:29:22 -107.501607 0.191847 BFGS: 159 12:29:22 -107.506835 0.180878 BFGS: 160 12:29:23 -107.511377 0.169608 BFGS: 161 12:29:23 -107.515354 0.158194 BFGS: 162 12:29:24 -107.518886 0.146711 BFGS: 163 12:29:24 -107.522130 0.135207 BFGS: 164 12:29:25 -107.525291 0.123716 BFGS: 165 12:29:25 -107.528600 0.121980 BFGS: 166 12:29:26 -107.532293 0.124178 BFGS: 167 12:29:26 -107.536579 0.125370 BFGS: 168 12:29:27 -107.541633 0.125390 BFGS: 169 12:29:27 -107.547605 0.124048 BFGS: 170 12:29:27 -107.554618 0.121096 BFGS: 171 12:29:28 -107.562790 0.116149 BFGS: 172 12:29:28 -107.572221 0.108583 BFGS: 173 12:29:29 -107.580552 0.105539 BFGS: 174 12:29:29 -107.587514 0.104383 BFGS: 175 12:29:30 -107.593448 0.100615 BFGS: 176 12:29:30 -107.598530 0.094498 BFGS: 177 12:29:30 -107.602853 0.086186 BFGS: 178 12:29:31 -107.606474 0.075758 BFGS: 179 12:29:31 -107.609439 0.063133 BFGS: 180 12:29:32 -107.611811 0.052865 BFGS: 181 12:29:32 -107.613713 0.052006 BFGS: 182 12:29:33 -107.615445 0.046616 BFGS: 183 12:29:33 -107.617070 0.045174 BFGS: 184 12:29:34 -107.619763 0.045280 BFGS: 185 12:29:34 -107.621534 0.039344 BFGS: 186 12:29:35 -107.622606 0.034599 BFGS: 187 12:29:35 -107.623341 0.039024 BFGS: 188 12:29:36 -107.624224 0.040291 BFGS: 189 12:29:37 -107.625361 0.038843 BFGS: 190 12:29:37 -107.626925 0.034981 BFGS: 191 12:29:38 -107.628947 0.038388 BFGS: 192 12:29:38 -107.631791 0.052102 BFGS: 193 12:29:39 -107.635221 0.066278 BFGS: 194 12:29:39 -107.638066 0.074024 BFGS: 195 12:29:40 -107.640453 0.072813 BFGS: 196 12:29:40 -107.643086 0.060881 BFGS: 197 12:29:40 -107.645829 0.039670 BFGS: 198 12:29:41 -107.647643 0.022031 BFGS: 199 12:29:41 -107.648371 0.018954 BFGS: 200 12:29:42 -107.648466 0.020809 BFGS: 201 12:29:42 -107.648509 0.021163 BFGS: 202 12:29:43 -107.648550 0.020682 BFGS: 203 12:29:43 -107.648607 0.019124 BFGS: 204 12:29:44 -107.648654 0.017265 BFGS: 205 12:29:44 -107.648700 0.015768 BFGS: 206 12:29:45 -107.648759 0.016182 BFGS: 207 12:29:45 -107.648847 0.015636 BFGS: 208 12:29:46 -107.648957 0.013668 BFGS: 209 12:29:46 -107.649074 0.013682 BFGS: 210 12:29:47 -107.649204 0.015757 BFGS: 211 12:29:47 -107.649362 0.013991 BFGS: 212 12:29:48 -107.649535 0.007986 BFGS: 213 12:29:48 -107.649652 0.007560 BFGS: 214 12:29:49 -107.649703 0.006610 BFGS: 215 12:29:49 -107.649729 0.005205 BFGS: 216 12:29:50 -107.649756 0.004215 BFGS: 217 12:29:50 -107.649779 0.002262 BFGS: 218 12:29:51 -107.649789 0.001264 BFGS: 219 12:29:51 -107.649790 0.001169 BFGS: 220 12:29:52 -107.649791 0.001021 BFGS: 221 12:29:52 -107.649791 0.000697 BFGS: 222 12:29:53 -107.649792 0.000265 BFGS: 223 12:29:54 -107.649792 0.000104 BFGS: 224 12:29:54 -107.649792 0.000029 BFGS: 225 12:29:55 -107.649792 0.000005 BFGS: 226 12:29:55 -107.649792 0.000001 BFGS: 227 12:29:56 -107.649792 0.000001 BFGS: 228 12:29:56 -107.649792 0.000000 BFGS: 229 12:29:57 -107.649792 0.000000 Minimization converged after 229 steps. Maximum force component: 7.822634432580466e-09 eV/Angstrom Maximum stress component: 3.7868444352973245e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 8.70227565e-36] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 7.64441678e-34] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [0.00000000e+00 3.26621659e-02 2.50000000e-01] [5.15748146e-37 9.67337834e-01 7.50000000e-01] [5.00000000e-01 5.32662166e-01 2.50000000e-01] [5.00000000e-01 4.67337834e-01 7.50000000e-01] [0.00000000e+00 7.16252562e-01 5.40848310e-01] [0.00000000e+00 2.83747438e-01 4.08483100e-02] [5.75257548e-37 7.16252562e-01 9.59151690e-01] [4.11423023e-38 2.83747438e-01 4.59151690e-01] [5.00000000e-01 2.16252562e-01 5.40848310e-01] [5.00000000e-01 7.83747438e-01 4.08483100e-02] [5.00000000e-01 2.16252562e-01 9.59151690e-01] [5.00000000e-01 7.83747438e-01 4.59151690e-01] [2.84511266e-01 2.21759561e-01 2.50000000e-01] [7.15488734e-01 7.78240439e-01 7.50000000e-01] [7.15488734e-01 2.21759561e-01 2.50000000e-01] [2.84511266e-01 7.78240439e-01 7.50000000e-01] [7.84511266e-01 7.21759561e-01 2.50000000e-01] [2.15488734e-01 2.78240439e-01 7.50000000e-01] [2.15488734e-01 7.21759561e-01 2.50000000e-01] [7.84511266e-01 2.78240439e-01 7.50000000e-01] [1.80732330e-01 1.06222854e-01 9.65574789e-01] [8.19267670e-01 8.93777146e-01 4.65574789e-01] [8.19267670e-01 1.06222854e-01 5.34425211e-01] [1.80732330e-01 8.93777146e-01 3.44252108e-02] [6.80732330e-01 6.06222854e-01 9.65574789e-01] [3.19267670e-01 3.93777146e-01 4.65574789e-01] [3.19267670e-01 6.06222854e-01 5.34425211e-01] [6.80732330e-01 3.93777146e-01 3.44252108e-02] [8.19267670e-01 8.93777146e-01 3.44252108e-02] [1.80732330e-01 1.06222854e-01 5.34425211e-01] [1.80732330e-01 8.93777146e-01 4.65574789e-01] [8.19267670e-01 1.06222854e-01 9.65574789e-01] [3.19267670e-01 3.93777146e-01 3.44252108e-02] [6.80732330e-01 6.06222854e-01 5.34425211e-01] [6.80732330e-01 3.93777146e-01 4.65574789e-01] [3.19267670e-01 6.06222854e-01 9.65574789e-01]] cellpar = Cell([[7.335842855229905, 2.0550095286497982e-36, 0.0], [6.873215414617874e-37, 12.657486268661106, 0.0], [0.0, 0.0, 7.394424024371849]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.35095235e-30 2.34023346e-30 3.64573252e-31] [ 1.80842489e-30 -2.49624902e-30 -1.09371976e-30] [-1.08505493e-30 -5.30452917e-30 -3.64573252e-31] [ 2.17010986e-30 -1.24812451e-30 -1.09371976e-30] [ 7.23369954e-31 2.49624902e-30 -3.64573252e-31] [ 3.61684977e-31 7.80077818e-31 -3.64573252e-31] [ 2.03325410e-67 3.74437353e-30 3.64573252e-31] [-2.07968862e-30 -6.63066146e-31 3.64573252e-31] [-4.24781433e-46 -7.82263443e-09 0.00000000e+00] [ 2.26053111e-32 7.82263443e-09 9.11433130e-32] [-4.24781433e-46 -7.82263443e-09 0.00000000e+00] [ 4.24781433e-46 7.82263443e-09 0.00000000e+00] [-1.29050826e-46 -2.37655734e-09 9.06298439e-10] [ 1.29050826e-46 2.37655734e-09 9.06298439e-10] [-1.29050826e-46 -2.37655734e-09 -9.06298439e-10] [ 1.29050826e-46 2.37655734e-09 -9.06298439e-10] [-1.29050826e-46 -2.37655734e-09 9.06298439e-10] [ 1.29050826e-46 2.37655734e-09 9.06298439e-10] [-1.29050826e-46 -2.37655734e-09 -9.06298439e-10] [ 1.29050826e-46 2.37655734e-09 -9.06298439e-10] [ 1.00043789e-09 -5.34596821e-09 0.00000000e+00] [-1.00043789e-09 5.34596821e-09 -2.27858282e-31] [-1.00043789e-09 -5.34596821e-09 7.29146504e-31] [ 1.00043789e-09 5.34596821e-09 -5.92431534e-31] [ 1.00043789e-09 -5.34596821e-09 7.29146504e-31] [-1.00043789e-09 5.34596821e-09 -4.10144908e-31] [-1.00043789e-09 -5.34596821e-09 7.29146504e-31] [ 1.00043789e-09 5.34596821e-09 -6.38003191e-31] [ 1.88894386e-09 6.76803920e-09 2.28091191e-09] [-1.88894386e-09 -6.76803920e-09 2.28091191e-09] [-1.88894386e-09 6.76803920e-09 -2.28091191e-09] [ 1.88894386e-09 -6.76803920e-09 -2.28091191e-09] [ 1.88894386e-09 6.76803920e-09 2.28091191e-09] [-1.88894386e-09 -6.76803920e-09 2.28091191e-09] [-1.88894386e-09 6.76803920e-09 -2.28091191e-09] [ 1.88894386e-09 -6.76803920e-09 -2.28091191e-09] [-1.88894386e-09 -6.76803920e-09 -2.28091191e-09] [ 1.88894386e-09 6.76803920e-09 -2.28091191e-09] [ 1.88894386e-09 -6.76803920e-09 2.28091191e-09] [-1.88894386e-09 6.76803920e-09 2.28091191e-09] [-1.88894386e-09 -6.76803920e-09 -2.28091191e-09] [ 1.88894386e-09 6.76803920e-09 -2.28091191e-09] [ 1.88894386e-09 -6.76803920e-09 2.28091191e-09] [-1.88894386e-09 6.76803920e-09 2.28091191e-09]] stress = [-5.18256455e-11 3.78684444e-10 5.30989052e-11 0.00000000e+00 0.00000000e+00 2.65492936e-34] energy per atom = -2.242704005403285 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0